2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide

C28H33N3O4S — CID 133190543

IUPAC2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C28H33N3O4S/c1-22(28(32)29-20-23-10-6-7-11-24(23)21-30-18-8-9-19-30)31(36(2,33)34)25-14-16-27(17-15-25)35-26-12-4-3-5-13-26/h3-7,10-17,22H,8-9,18-21H2,1-2H3,(H,29,32)
InChIKeyDLHDUBYVMKOJIB-UHFFFAOYSA-N
MW507.66 g/mol
LogP4.55
Rot. Bonds10

About 2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide

2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 133190543) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID133190543
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C28H33N3O4S/c1-22(28(32)29-20-23-10-6-7-11-24(23)21-30-18-8-9-19-30)31(36(2,33)34)25-14-16-27(17-15-25)35-26-12-4-3-5-13-26/h3-7,10-17,22H,8-9,18-21H2,1-2H3,(H,29,32)
InChIKeyDLHDUBYVMKOJIB-UHFFFAOYSA-N
XLogP4.55
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166189
2-(4-methoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166185
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125074182
2-(4-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133190550
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072446
N-[(2-methoxyphenyl)methyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 23740639
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166276
(2R)-2-(N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94015338
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166274
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94014290
(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 1079324
2-(N-methylsulfonyl-3-nitroanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166283

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (CID 133190543) is 2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is CC(C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of 2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is DLHDUBYVMKOJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-22(28(32)29-20-23-10-6-7-11-24(23)21-30-18-8-9-19-30)31(36(2,33)34)25-14-16-27(17-15-25)35-26-12-4-3-5-13-26/h3-7,10-17,22H,8-9,18-21H2,1-2H3,(H,29,32).
What are the key properties of 2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 507.66 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 133190543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).